GENERAL INFO

Title: 000239967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -605.294023044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9920 0.7200 0.0188 1.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7377 -60.6589 -88.6662 -4.2284 -0.1840 0.8013

JOB |

Energies

Energy Value Units
SCF Done: -605.294023375 Eh
Zero-point correction 0.188415 Eh
Thermal correction to Energy 0.199787 Eh
Thermal correction to Enthalpy 0.200732 Eh
Thermal correction to Gibbs Free Energy 0.150375 Eh
Sum of electronic and zero-point Energies -605.105609 Eh
Sum of electronic and thermal Energies -605.094236 Eh
Sum of electronic and thermal Enthalpies -605.093292 Eh
Sum of electronic and thermal Free Energies -605.143649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9903 -0.7225 -0.0067 1.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6874 -60.5723 -88.6899 -4.2373 0.0400 -0.0309

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